| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276949
Max Phase: Preclinical
Molecular Formula: C18H34N2
Molecular Weight: 278.48
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCCCN
Standard InChI: InChI=1S/C18H34N2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-15-20-14-7-13-19/h8,10,12,20H,5-7,9,11,13-15,19H2,1-4H3/b17-10+,18-12+
Standard InChI Key: KESBBHIYXUANDD-VZRGJMDUSA-N
Associated Targets(non-human)
Leishmania amazonensis 3813 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 278.48 | Molecular Weight (Monoisotopic): 278.2722 | AlogP: 4.34 | #Rotatable Bonds: 11 |
| Polar Surface Area: 38.05 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 3.75 | CX LogD: 0.33 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.44 | Np Likeness Score: 1.32 |
References
| 1. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R.. (2017) Polyamine-based analogs and conjugates as antikinetoplastid agents., 139 [PMID:28886510] [10.1016/j.ejmech.2017.08.014] |
Source
Source(1):